3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

C12H18F3N3 — CID 126755957

IUPAC3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCCNC1=CC(CC)C(N)=NC=C1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h6-8,17H,3-5H2,1-2H3,(H2,16,18)
InChIKeyMELCCDFBRNFZOX-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.71
Rot. Bonds4

About 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine

3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (PubChem CID 126755957) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
PubChem CID126755957
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
SMILESCCCNC1=CC(CC)C(N)=NC=C1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h6-8,17H,3-5H2,1-2H3,(H2,16,18)
InChIKeyMELCCDFBRNFZOX-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine (CID 126755957) is 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is CCCNC1=CC(CC)C(N)=NC=C1C(F)(F)F.
What is the InChIKey of 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
The InChIKey is MELCCDFBRNFZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h6-8,17H,3-5H2,1-2H3,(H2,16,18).
What are the key properties of 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine?
3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine has a molecular weight of 261.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine is sourced from PubChem (CID 126755957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).